Using VASP

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energy zero point

Last post by tlchan « Tue Nov 13, 2012 11:03 am
Replies: 2
by w6765579 » Thu Oct 25, 2012 4:38 pm

2 Replies

2993 Views

Last post by tlchan
Tue Nov 13, 2012 11:03 am
Strange total energy results for a graphene with positive and negative charges.

Last post by tlchan « Tue Nov 13, 2012 11:00 am
Replies: 1
by yige » Mon Oct 29, 2012 9:24 am

1 Replies

3383 Views

Last post by tlchan
Tue Nov 13, 2012 11:00 am
Visualizing band decomposed charge density

Last post by tlchan « Tue Nov 13, 2012 10:55 am
Replies: 1
by bhaskarchilukuri » Mon Nov 05, 2012 10:55 pm

1 Replies

3065 Views

Last post by tlchan
Tue Nov 13, 2012 10:55 am
Space group number of the Relaxed structure

Last post by maartendft « Sat Nov 10, 2012 1:29 am
Replies: 3
by swarnakamal » Mon Nov 05, 2012 2:59 pm

3 Replies

4266 Views

Last post by maartendft
Sat Nov 10, 2012 1:29 am
Fermi energy in GW0 calculations

Last post by juhL « Wed Nov 07, 2012 6:00 pm
Replies: 2
by giacomo giorgi » Tue Nov 24, 2009 8:17 am

2 Replies

3717 Views

Last post by juhL
Wed Nov 07, 2012 6:00 pm
Magnetic Calculation

Last post by juhL « Wed Nov 07, 2012 5:35 pm
Replies: 1
by pawan11 » Wed Nov 07, 2012 8:52 am

1 Replies

2365 Views

Last post by juhL
Wed Nov 07, 2012 5:35 pm
Gamma or Monkhorst ?

Last post by juhL « Wed Nov 07, 2012 5:29 pm
Replies: 3
by askhetan » Wed Oct 31, 2012 9:23 am

3 Replies

7563 Views

Last post by juhL
Wed Nov 07, 2012 5:29 pm
Optical properties again

Last post by fme3535 « Tue Nov 06, 2012 6:58 pm
Replies: 11
by lsam » Mon Oct 01, 2007 10:10 am

11 Replies

12497 Views

Last post by fme3535
Tue Nov 06, 2012 6:58 pm
ab initio MD with DFT-D2

Last post by simoneca « Tue Nov 06, 2012 4:59 pm
Replies: 1
by ido » Mon Oct 29, 2012 9:47 am

1 Replies

2995 Views

Last post by simoneca
Tue Nov 06, 2012 4:59 pm
how to combine LDA+U/DFT+U/GGA+U/PBE+U and GW approximation (GWA,GW0)

Last post by dhfphysics « Mon Nov 05, 2012 11:50 pm
Replies: 2
by dhfphysics » Thu Nov 01, 2012 5:30 pm

2 Replies

4081 Views

Last post by dhfphysics
Mon Nov 05, 2012 11:50 pm
No initial positions read in

Last post by magal « Mon Nov 05, 2012 10:35 am
Replies: 3
by captaincook » Fri Nov 02, 2012 4:35 am

3 Replies

6420 Views

Last post by magal
Mon Nov 05, 2012 10:35 am
What wrong?

Last post by askhetan « Mon Nov 05, 2012 7:33 am
Replies: 2
by danith » Wed Oct 31, 2012 6:23 pm

2 Replies

3109 Views

Last post by askhetan
Mon Nov 05, 2012 7:33 am
electronic convergence problem on molecule

Last post by baliuzeger « Thu Nov 01, 2012 3:04 pm
Replies: 3
by baliuzeger » Sat Oct 13, 2012 8:39 am

3 Replies

4989 Views

Last post by baliuzeger
Thu Nov 01, 2012 3:04 pm
MD wall interaction

Last post by admin « Tue Oct 30, 2012 4:37 pm
Replies: 1
by amd » Tue Oct 02, 2012 2:28 pm

1 Replies

2525 Views

Last post by admin
Tue Oct 30, 2012 4:37 pm
Calculation of U (DFT+U)

Last post by icall « Tue Oct 30, 2012 12:26 am
Replies: 4
by aarondesk » Tue Jul 18, 2006 8:12 pm

4 Replies

6209 Views

Last post by icall
Tue Oct 30, 2012 12:26 am
Problems with Localizing CeO2 f electrons with HSE06 functional

Last post by alex « Mon Oct 29, 2012 11:58 am
Replies: 5
by askhetan » Tue Oct 23, 2012 7:37 am

5 Replies

6976 Views

Last post by alex
Mon Oct 29, 2012 11:58 am
ISYM=0 vs ISYM=2 for CPU efficiency

Last post by prasenjit « Fri Oct 26, 2012 10:24 pm
Replies: 3
by Eduard » Wed Jun 08, 2011 10:05 pm

3 Replies

5108 Views

Last post by prasenjit
Fri Oct 26, 2012 10:24 pm
What is the meaning of LDAUTYPE=3 ?

Last post by hatdau « Wed Oct 24, 2012 6:07 pm
Replies: 2
by askhetan » Tue Oct 23, 2012 8:04 am

2 Replies

6187 Views

Last post by hatdau
Wed Oct 24, 2012 6:07 pm
how to implement LDA+U modification in VASP for the the SnO2 system ?

Last post by zcapd90 « Wed Oct 24, 2012 1:05 am
Replies: 1
by liulcc » Tue Aug 14, 2012 3:02 am

1 Replies

3091 Views

Last post by zcapd90
Wed Oct 24, 2012 1:05 am
symmetric slab optimization

Last post by kambiz « Tue Oct 23, 2012 6:11 am
Replies: 3
by apple » Mon Oct 15, 2012 11:04 pm

3 Replies

3962 Views

Last post by kambiz
Tue Oct 23, 2012 6:11 am

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